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A Multi-Atom, Self-Consistent, Relativistic Kkr Electronic Structure Program: Numerical Aspects and Applications

Published online by Cambridge University Press:  25 February 2011

G. Y. Guo and
W. M. Temmerman
G. Y. Guo
Affiliation:
Daresbury Laboratory, Science and Engineering Research Council, Warrington WA4 4AD, UK
W. M. Temmerman
Affiliation:
Daresbury Laboratory, Science and Engineering Research Council, Warrington WA4 4AD, UK
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Abstract

A KKR program for self-consistent electronic structure and total energy calculations of complex solids has been developed. This program has been used to study structural, electronic and magnetic properties of a number of solids. In this paper, we give a description of several numerical techniques used in this KKR program which might be of use to other practitioners. We also present some results obtained using this program: c/a ratio of hexagonal Y, elastic constants of Mo, TiC and MgO, and static spin susceptibility of Pd.

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